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Fructone
CAS: 6413-10-1 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6413-10-1
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
Fructone
1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester
Ethyl acetoacetate 3-ethylene acetal
Ethyl acetoacetate ethylene ketal
Ethyl 3-oxobutyrate ethylene ketal
Fructone
Ethyl acetoacetate ethylene glycol ketal
Ethyl 2-methyl-1,3-dioxolane-2-acetate
NSC 6537
(2-Methyl-1,3-dioxolan-2-yl)acetic acid ethyl ester
2-Methyl-2-[(ethoxycarbonyl)methyl]-1,3-dioxolane
Applinal
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate
Jasmaprunate
Identifiers:
SMILES:
CCOC(=O)CC1(C)OCCO1
InChI:
InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3
Key Properties
Boiling Point
107 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0409 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fructone | CAS Common Chemistry |
| Boiling Point | 107 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1(OCCO1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWEOGMYZFCHQNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fructone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 0.7026000000000001 | RDKit |
| Molar Refractivity | 41.55900000000002 | RDKit |
